GENERAL INFO

Title: 000213312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H32N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1192.08291144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1034 1.6469 -0.0670 5.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5587 -170.3966 -174.5146 -4.9451 -3.0735 3.5919

JOB |

Energies

Energy Value Units
SCF Done: -1192.08292800 Eh
Zero-point correction 0.510104 Eh
Thermal correction to Energy 0.538119 Eh
Thermal correction to Enthalpy 0.539063 Eh
Thermal correction to Gibbs Free Energy 0.447336 Eh
Sum of electronic and zero-point Energies -1191.572824 Eh
Sum of electronic and thermal Energies -1191.544809 Eh
Sum of electronic and thermal Enthalpies -1191.543865 Eh
Sum of electronic and thermal Free Energies -1191.635592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1485 -1.4950 -0.1193 5.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7525 -171.1694 -174.3193 -3.5249 2.3732 -3.4848

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